MMsINC Database Search


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MMsINC code: MMs00074888

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₃+

SMILES:

Clc1cc(N2C(=O)C([NH+]3CCC(CC3)C(=O)N)CC2=O)ccc1C

InChI:

InChI=1/C17H20ClN3O3/c1-10-2-3-12(8-13(10)18)21-15(22)9-14(17(21)24)20-6-4-11(5-7-20)16(19)23/h2-3,8,11,14H,4-7,9H2,1H3,(H2,19,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5615 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -3.25473	SlogP: 0.06052	Reactive groups: 0

Topological Properties
Globularity: 0.0843936	Sterimol/B1: 2.57916	Sterimol/B2: 3.86736	Sterimol/B3: 4.08574
Sterimol/B4: 6.75529	Sterimol/L: 17.3339

Surface and Volume Properties
Accessible surface: 580.161	Positive charged surface: 355.227	Negative charged surface: 224.933	Volume: 322.125
Hydrophobic surface: 402.984	Hydrophilic surface: 177.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00074887
ASINEX-ZINC00100598